7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C7H12ClN3O3S — CID 79095255

IUPAC7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)CCl)CCN12
InChIInChI=1S/C7H12ClN3O3S/c8-5-15(13,14)10-1-2-11-6(4-10)3-9-7(11)12/h6H,1-5H2,(H,9,12)
InChIKeyMGNGCWAQHCMYGH-UHFFFAOYSA-N
MW253.71 g/mol
LogP-0.78
Rot. Bonds2

About 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 79095255) has the molecular formula C7H12ClN3O3S and a molecular weight of 253.71 g/mol. Its IUPAC name is 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

Compound Name7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
PubChem CID79095255
Molecular FormulaC7H12ClN3O3S
Molecular Weight253.71 g/mol
Exact Mass253.03
IUPAC Name7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
SMILESO=C1NCC2CN(S(=O)(=O)CCl)CCN12
InChIInChI=1S/C7H12ClN3O3S/c8-5-15(13,14)10-1-2-11-6(4-10)3-9-7(11)12/h6H,1-5H2,(H,9,12)
InChIKeyMGNGCWAQHCMYGH-UHFFFAOYSA-N
XLogP-0.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.71
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The IUPAC name of 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 79095255) is 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.
What is the SMILES notation for 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The canonical SMILES for 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is O=C1NCC2CN(S(=O)(=O)CCl)CCN12.
What is the InChIKey of 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
The InChIKey is MGNGCWAQHCMYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12ClN3O3S/c8-5-15(13,14)10-1-2-11-6(4-10)3-9-7(11)12/h6H,1-5H2,(H,9,12).
What are the key properties of 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?
7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 253.71 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethylsulfonyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 79095255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).